1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-prop-2-ynoxypropan-1-one

C15H23NO3 — CID 109479358

IUPAC1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-prop-2-ynoxypropan-1-one
SMILESC#CCOCCC(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H23NO3/c1-2-10-19-11-6-14(17)16-9-8-15(18)7-4-3-5-13(15)12-16/h1,13,18H,3-12H2
InChIKeyWBQHXVVZPSLISV-UHFFFAOYSA-N
MW265.35 g/mol
LogP1.18
Rot. Bonds4

About 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-prop-2-ynoxypropan-1-one

1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-prop-2-ynoxypropan-1-one (PubChem CID 109479358) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-prop-2-ynoxypropan-1-one.

Molecular Properties

Compound Name1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-prop-2-ynoxypropan-1-one
PubChem CID109479358
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-prop-2-ynoxypropan-1-one
SMILESC#CCOCCC(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H23NO3/c1-2-10-19-11-6-14(17)16-9-8-15(18)7-4-3-5-13(15)12-16/h1,13,18H,3-12H2
InChIKeyWBQHXVVZPSLISV-UHFFFAOYSA-N
XLogP1.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentane-1,4-dione
CID 81103621
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone
CID 81096994
4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81097566
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one
CID 110208111
N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-aminoacetamide
CID 81103155
1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone
CID 7001757
1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one
CID 125427639
4a-hydroxy-N,N-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81103991
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(ethylamino)butan-1-one
CID 81103680
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(4-methylphenyl)ethanone
CID 81100506
1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]ethanone
CID 125432094
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(oxolan-3-yl)methanone
CID 81097493

Frequently Asked Questions

What is the IUPAC name of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-prop-2-ynoxypropan-1-one?
The IUPAC name of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-prop-2-ynoxypropan-1-one (CID 109479358) is 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-prop-2-ynoxypropan-1-one.
What is the SMILES notation for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-prop-2-ynoxypropan-1-one?
The canonical SMILES for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-prop-2-ynoxypropan-1-one is C#CCOCCC(=O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-prop-2-ynoxypropan-1-one?
The InChIKey is WBQHXVVZPSLISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-2-10-19-11-6-14(17)16-9-8-15(18)7-4-3-5-13(15)12-16/h1,13,18H,3-12H2.
What are the key properties of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-prop-2-ynoxypropan-1-one?
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-prop-2-ynoxypropan-1-one has a molecular weight of 265.35 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-prop-2-ynoxypropan-1-one is sourced from PubChem (CID 109479358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).